EP3398102C0 - Verfahren zum proteomischen andocken zur identifizierung von protein-ligand-wechselwirkungen - Google Patents

Verfahren zum proteomischen andocken zur identifizierung von protein-ligand-wechselwirkungen

Info

Publication number
EP3398102C0
EP3398102C0 EP15911664.9A EP15911664A EP3398102C0 EP 3398102 C0 EP3398102 C0 EP 3398102C0 EP 15911664 A EP15911664 A EP 15911664A EP 3398102 C0 EP3398102 C0 EP 3398102C0
Authority
EP
European Patent Office
Prior art keywords
proteomic
ligand interactions
identifying protein
docking methods
docking
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Active
Application number
EP15911664.9A
Other languages
English (en)
French (fr)
Other versions
EP3398102A1 (de
EP3398102B1 (de
EP3398102A4 (de
Inventor
Stephen Scott Mackinnon
Leonard David Morayniss
Jason Mitakidis
Fuad G Gwadry
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
Cyclica Inc
Original Assignee
Cyclica Inc
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Cyclica Inc filed Critical Cyclica Inc
Publication of EP3398102A1 publication Critical patent/EP3398102A1/de
Publication of EP3398102A4 publication Critical patent/EP3398102A4/de
Application granted granted Critical
Publication of EP3398102B1 publication Critical patent/EP3398102B1/de
Publication of EP3398102C0 publication Critical patent/EP3398102C0/de
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Classifications

    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G16B20/30—Detection of binding sites or motifs
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
    • G16B15/30—Drug targeting using structural data; Docking or binding prediction
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
    • G16B35/20—Screening of libraries
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B5/00—ICT specially adapted for modelling or simulations in systems biology, e.g. gene-regulatory networks, protein interaction networks or metabolic networks
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B50/00—ICT programming tools or database systems specially adapted for bioinformatics
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B50/00—ICT programming tools or database systems specially adapted for bioinformatics
    • G16B50/10—Ontologies; Annotations
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B50/00—ICT programming tools or database systems specially adapted for bioinformatics
    • G16B50/30—Data warehousing; Computing architectures
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
    • G16B99/00—Subject matter not provided for in other groups of this subclass
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/60—In silico combinatorial chemistry

Landscapes

  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (AREA)
  • Physics & Mathematics (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Theoretical Computer Science (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Chemical & Material Sciences (AREA)
  • Molecular Biology (AREA)
  • Databases & Information Systems (AREA)
  • Library & Information Science (AREA)
  • Bioethics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Genetics & Genomics (AREA)
  • Biochemistry (AREA)
  • Medicinal Chemistry (AREA)
  • Analytical Chemistry (AREA)
  • Proteomics, Peptides & Aminoacids (AREA)
  • Physiology (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Computing Systems (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
EP15911664.9A 2015-12-31 2015-12-31 Verfahren zum proteomischen andocken zur identifizierung von protein-ligand-wechselwirkungen Active EP3398102B1 (de)

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
PCT/CA2015/051384 WO2017113004A1 (en) 2015-12-31 2015-12-31 Methods for proteome docking to identify protein-ligand interactions

Publications (4)

Publication Number Publication Date
EP3398102A1 EP3398102A1 (de) 2018-11-07
EP3398102A4 EP3398102A4 (de) 2020-07-08
EP3398102B1 EP3398102B1 (de) 2024-02-21
EP3398102C0 true EP3398102C0 (de) 2024-02-21

Family

ID=59224064

Family Applications (1)

Application Number Title Priority Date Filing Date
EP15911664.9A Active EP3398102B1 (de) 2015-12-31 2015-12-31 Verfahren zum proteomischen andocken zur identifizierung von protein-ligand-wechselwirkungen

Country Status (6)

Country Link
US (2) US12033723B2 (de)
EP (1) EP3398102B1 (de)
JP (1) JP2019508821A (de)
CN (1) CN109155148B (de)
CA (1) CA3010226C (de)
WO (1) WO2017113004A1 (de)

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US20190130064A1 (en) * 2017-10-27 2019-05-02 Dassault Systemes Americas Corp. Biological sequence fingerprints
JP7317104B2 (ja) 2019-03-29 2023-07-28 富士フイルム株式会社 特徴量算出方法、特徴量算出プログラム、非一時的記録媒体、及び特徴量算出装置、スクリーニング方法、スクリーニングプログラム、非一時的記録媒体、及びスクリーニング装置、化合物創出方法、化合物創出プログラム、記録媒体、及び化合物創出装置
EP3957989A4 (de) * 2019-04-16 2022-10-12 FUJIFILM Corporation Verfahren zur berechnung von merkmalswerten, programm zur berechnung von merkmalswerten, vorrichtung zur zur berechnung von merkmalswerten, screeningverfahren, screeningprogramm und verfahren zur erzeugung einer verbindung
CN111667886B (zh) * 2020-04-22 2023-04-18 大连理工大学 一种动态蛋白质复合物识别方法
CN111640468B (zh) * 2020-05-18 2021-08-24 天士力国际基因网络药物创新中心有限公司 一种基于复杂网络筛选疾病相关蛋白的方法
CN113299339B (zh) * 2021-05-28 2024-05-07 平安科技（深圳）有限公司 基于深度学习的药物疗效预测方法、装置、设备以及存储介质
CN115631808B (zh) * 2022-10-25 2023-08-01 贵州大学 一种分子靶点快速预测及关联机理分析方法
KR20250052050A (ko) * 2023-10-11 2025-04-18 한국 한의학 연구원 약리 작용기전 신호전달 네트워크 구축 방법 및 이를 이용한 구축 장치

Family Cites Families (22)

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JPH0756931A (ja) * 1993-08-12 1995-03-03 Fujitsu Ltd 立体構造を解析するための装置
JP3353263B2 (ja) * 1993-11-12 2002-12-03 国立遺伝学研究所長 遺伝子のモチーフ抽出処理装置及び処理方法
CN1285001A (zh) * 1997-12-18 2001-02-21 塞普拉科有限公司 同时鉴定新型生物靶和用于药物开发的引导结构的方法
US20020037519A1 (en) 2000-05-11 2002-03-28 States David J. Identifying clusters of transcription factor binding sites
US20020072887A1 (en) * 2000-08-18 2002-06-13 Sandor Szalma Interaction fingerprint annotations from protein structure models
JP4935009B2 (ja) * 2005-07-13 2012-05-23 富士通株式会社 タンパク質表面形状検索装置、タンパク質表面形状検索方法、およびタンパク質表面形状検索プログラム
JP2008217594A (ja) 2007-03-06 2008-09-18 Nec Corp 化合物のスクリーニング方法及びそのスクリーニングシステム。
US20100312538A1 (en) * 2007-11-12 2010-12-09 In-Silico Sciences, Inc. Apparatus for in silico screening, and method of in siloco screening
JP5170630B2 (ja) 2007-12-19 2013-03-27 独立行政法人産業技術総合研究所 タンパク質機能識別装置
KR101614558B1 (ko) * 2008-04-27 2016-04-22 하. 룬드벡 아크티에셀스카브 인간 소르틸린의 결정 구조 및 소르틸린에 대한 리간드를 확인하기 위한 이의 용도
JP5905781B2 (ja) * 2012-06-13 2016-04-20 学校法人沖縄科学技術大学院大学学園 相互作用予測装置、相互作用予測方法、および、プログラム
US20150324546A1 (en) * 2012-06-21 2015-11-12 Georgetown University Method for predicting drug-target interactions and uses for drug repositioning
CN103792293A (zh) * 2012-10-29 2014-05-14 天津市国际生物医药联合研究院有限公司 筛选靶蛋白配体的方法
US20150134266A1 (en) * 2013-11-12 2015-05-14 New York University Method of identifying the molecular basis of the activity of a drug compound, pharmaceutical compositions, and treatment methods
CN104693306B (zh) * 2013-12-09 2018-07-10 苏州工业园区晨健抗体组药物开发有限公司 一种人鼠嵌合单克隆抗体及其制备方法和应用
CN104965998B (zh) * 2015-05-29 2017-09-15 华中农业大学 多靶标药物和/或药物组合的筛选方法
US10916331B2 (en) * 2015-06-08 2021-02-09 Georgetown University Predicting drug-target interactions and uses for drug repositioning and repurposing
US11024492B2 (en) * 2015-07-07 2021-06-01 Institute For Systems Biology Method to obtain unbiased identification of interaction of test compounds with the proteome
US20170147743A1 (en) * 2015-11-23 2017-05-25 University Of Miami Rapid identification of pharmacological targets and anti-targets for drug discovery and repurposing
WO2019100158A1 (en) 2017-11-22 2019-05-31 Cyclica Inc. Method and system for differential drug discovery
CA3112798A1 (en) 2018-09-13 2020-03-19 Cyclica Inc. Method and system for predicting properties of chemical structures
CN120164518A (zh) 2019-01-04 2025-06-17 思科利康有限公司 使用合成数据预测药物结合的方法和系统

Also Published As

Publication number Publication date
WO2017113004A1 (en) 2017-07-06
JP2019508821A (ja) 2019-03-28
CA3010226C (en) 2023-02-14
CA3010226A1 (en) 2017-07-06
CN109155148B (zh) 2022-06-24
EP3398102A1 (de) 2018-11-07
CN109155148A (zh) 2019-01-04
US20190018924A1 (en) 2019-01-17
EP3398102B1 (de) 2024-02-21
US20240321391A1 (en) 2024-09-26
EP3398102A4 (de) 2020-07-08
US12033723B2 (en) 2024-07-09

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